2-Butanone, 4-(4-(benzoyloxy)phenyl)-

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  • Identifiers

    CAS number
    94135-08-7

    Molecular formula
    C17H16O3

    SMILES
    CC(=O)CCC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2

    Safety labels

  • Odor profile

    Fragrance
    Floral 71.28%
    Balsamic 60.39%
    Fruity 54.64%
    Sweet 51.3%
    Honey 44.76%
    Woody 43.33%
    Powdery 41.27%
    Berry 37.82%
    Phenolic 35.2%
    Spicy 35.2%

     

    Flavor
    Sweet 86.73%
    Balsam 64.13%
    Floral 61.78%
    Honey 45.87%
    Powdery 45.33%
    Balsamic 41.27%
    Fruity 37.72%
    Cherry 36.67%
    Hawthorn 35.38%
    Wintergreen 34.52%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    8.33 (weak base)

    Molecular weight
    268.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    405°C

    Flash point

    • 183.01 ˚C est.

  • Synonyms

    • 2-Butanone, 4-[4-(benzoyloxy)phenyl]-
    • 2-Butanone, 4-(4-(benzoyloxy)phenyl)-
    • RefChem:467397
    • 4-(3-Oxobutyl)phenyl benzoate
    • 94135-08-7
    • EINECS 302-876-2
    • 4-(3-oxobutyl)phenylbenzoate
    • Q3YHM2J4M5
    • DTXSID00240742
    • SGCBNKSLSODZJZ-UHFFFAOYSA-N
    • 4-[4-(Benzoyloxy)phenyl]-2-butanone
    • NS00040135
    • 94135-08-7

  • Applications

    2-Butanone, 4-(4-(benzoyloxy)phenyl)- (CAS 94135-08-7) is primarily used as an intermediate in organic synthesis, providing a building block for the production of pharmaceutical and other specialty chemicals. It is commonly evaluated as a precursor in the dye and pigment sector and as a functional aryl ketone linker in polymer and materials chemistry. The benzoyloxy-phenyl moiety suggests use as a synthetic intermediate for fragrance or aroma-chemical applications and potentially for coatings and inks as a specialty additive or crosslinking component. In practice, usage is governed by formulation needs and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 130.26
    methanol 202.09
    isopropanol 54.16
    water 0.06
    ethyl acetate 159.31
    n-propanol 79.27
    acetone 78.44
    n-butanol 53.69
    acetonitrile 162.27
    DMF 95.82
    toluene 36.87
    isobutanol 34.32
    1,4-dioxane 268.89
    methyl acetate 186.2
    THF 267.96
    2-butanone 167.56
    n-pentanol 53.12
    sec-butanol 55.89
    n-hexane 0.29
    ethylene glycol 16.82
    NMP 37.9
    cyclohexane 0.64
    DMSO 259.05
    n-butyl acetate 80.87
    n-octanol 19.18
    chloroform 342.83
    n-propyl acetate 89.43
    acetic acid 97.48
    dichloromethane 347.4
    cyclohexanone 108.61
    propylene glycol 44.37
    isopropyl acetate 71.71
    DMAc 299.72
    2-ethoxyethanol 165.92
    isopentanol 43.41
    n-heptane 0.49
    ethyl formate 69.91
    1,2-dichloroethane 222.18
    n-hexanol 36.14
    2-methoxyethanol 231.61
    isobutyl acetate 56.18
    tetrachloromethane 6.08
    n-pentyl acetate 33.39
    transcutol 682.24
    n-heptanol 19.11
    ethylbenzene 30.83
    MIBK 59.15
    2-propoxyethanol 130.24
    tert-butanol 58.13
    MTBE 47.28
    2-butoxyethanol 67.48
    propionic acid 63.08
    o-xylene 20.62
    formic acid 35.46
    diethyl ether 53.24
    m-xylene 17.38
    p-xylene 35.77
    chlorobenzene 64.21
    dimethyl carbonate 56.51
    n-octane 0.51
    formamide 105.8
    cyclopentanone 104.3
    2-pentanone 78.85
    anisole 112.91
    cyclopentyl methyl ether 44.15
    gamma-butyrolactone 139.97
    1-methoxy-2-propanol 149.3
    pyridine 211.4
    3-pentanone 62.96
    furfural 154.04
    n-dodecane 1.37
    diethylene glycol 104.77
    diisopropyl ether 9.83
    tert-amyl alcohol 49.86
    acetylacetone 137.91
    n-hexadecane 1.56
    acetophenone 99.71
    methyl propionate 97.77
    isopentyl acetate 74.36
    trichloroethylene 413.86
    n-nonanol 21.49
    cyclohexanol 30.64
    benzyl alcohol 88.64
    2-ethylhexanol 23.66
    isooctanol 18.4
    dipropyl ether 28.23
    1,2-dichlorobenzene 63.96
    ethyl lactate 45.83
    propylene carbonate 85.16
    n-methylformamide 71.56
    2-pentanol 25.43
    n-pentane 0.15
    1-propoxy-2-propanol 78.88
    1-methoxy-2-propyl acetate 110.81
    2-(2-methoxypropoxy) propanol 103.0
    mesitylene 10.32
    ε-caprolactone 102.28
    p-cymene 15.28
    epichlorohydrin 311.57
    1,1,1-trichloroethane 84.34
    2-aminoethanol 51.08
    morpholine-4-carbaldehyde 138.72
    sulfolane 116.94
    2,2,4-trimethylpentane 0.89
    2-methyltetrahydrofuran 106.01
    n-hexyl acetate 49.99
    isooctane 0.66
    2-(2-butoxyethoxy)ethanol 144.68
    sec-butyl acetate 64.44
    tert-butyl acetate 72.34
    decalin 2.03
    glycerin 58.1
    diglyme 290.59
    acrylic acid 54.35
    isopropyl myristate 25.9
    n-butyric acid 88.08
    acetyl acetate 89.21
    di(2-ethylhexyl) phthalate 30.0
    ethyl propionate 78.73
    nitromethane 244.11
    1,2-diethoxyethane 150.0
    benzonitrile 85.92
    trioctyl phosphate 17.3
    1-bromopropane 59.4
    gamma-valerolactone 184.46
    n-decanol 17.6
    triethyl phosphate 34.13
    4-methyl-2-pentanol 19.25
    propionitrile 96.27
    vinylene carbonate 89.19
    1,1,2-trichlorotrifluoroethane 141.24
    DMS 77.24
    cumene 19.04
    2-octanol 12.32
    2-hexanone 80.06
    octyl acetate 31.05
    limonene 16.17
    1,2-dimethoxyethane 263.83
    ethyl orthosilicate 31.5
    tributyl phosphate 25.86
    diacetone alcohol 96.94
    N,N-dimethylaniline 55.51
    acrylonitrile 139.51
    aniline 61.07
    1,3-propanediol 81.66
    bromobenzene 61.75
    dibromomethane 156.89
    1,1,2,2-tetrachloroethane 296.62
    2-methyl-cyclohexyl acetate 49.15
    tetrabutyl urea 36.1
    diisobutyl methanol 17.09
    2-phenylethanol 64.48
    styrene 47.14
    dioctyl adipate 47.03
    dimethyl sulfate 76.01
    ethyl butyrate 64.59
    methyl lactate 52.19
    butyl lactate 39.94
    diethyl carbonate 53.06
    propanediol butyl ether 63.95
    triethyl orthoformate 45.78
    p-tert-butyltoluene 12.98
    methyl 4-tert-butylbenzoate 67.52
    morpholine 272.56
    tert-butylamine 20.35
    n-dodecanol 14.28
    dimethoxymethane 164.72
    ethylene carbonate 70.7
    cyrene 71.02
    2-ethoxyethyl acetate 84.61
    2-ethylhexyl acetate 52.75
    1,2,4-trichlorobenzene 77.15
    4-methylpyridine 132.42
    dibutyl ether 37.12
    2,6-dimethyl-4-heptanol 17.09
    DEF 82.75
    dimethyl isosorbide 150.6
    tetrachloroethylene 123.51
    eugenol 76.0
    triacetin 80.76
    span 80 62.53
    1,4-butanediol 34.09
    1,1-dichloroethane 129.41
    2-methyl-1-pentanol 50.25
    methyl formate 58.63
    2-methyl-1-butanol 38.91
    n-decane 1.78
    butyronitrile 75.72
    3,7-dimethyl-1-octanol 27.02
    1-chlorooctane 11.95
    1-chlorotetradecane 6.49
    n-nonane 1.24
    undecane 1.55
    tert-butylcyclohexane 2.09
    cyclooctane 0.23
    cyclopentanol 27.29
    tetrahydropyran 127.77
    tert-amyl methyl ether 38.35
    2,5,8-trioxanonane 214.82
    1-hexene 6.07
    2-isopropoxyethanol 97.01
    2,2,2-trifluoroethanol 25.85
    methyl butyrate 97.72

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction